NP-MRD: Showing NP-Card for nogalamycin (NP0253858)

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Record Information

Version

2.0

Created at

2022-09-07 17:51:09 UTC

Updated at

2022-09-07 17:51:09 UTC

NP-MRD ID

NP0253858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nogalamycin

Description

Nogalamycin belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. nogalamycin is found in Streptomyces galilaeus and Streptomyces nogalater. nogalamycin was first documented in 2020 (PMID: 32557994). Based on a literature review a small amount of articles have been published on nogalamycin (PMID: 34744202) (PMID: 35821133) (PMID: 34747935) (PMID: 32430683).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219512D          

 56 62  0  0  1  0            999 V2000
    5.3100    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9208    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0540    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1074   -0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3554   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2147   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 22 23  1  0  0  0  0
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 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 51 55  1  0  0  0  0
 45 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

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 16 15  1  0
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 14 13  1  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 30  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
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 49 50  1  0
 49 51  1  0
 51 55  1  0
 55 56  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 15 26  1  0
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 27 28  1  0
 26 22  1  0
 22 23  1  0
 22 24  1  6
 24 25  1  0
 22 19  1  0
 12 13  1  0
 41 35  1  0
 12  6  1  0
 47 39  1  0
 42  8  1  0
 55 45  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 19 69  1  6
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 18 66  1  0
 18 67  1  0
 18 68  1  0
 15 64  1  1
 13 63  1  1
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
  5 60  1  6
  1 57  1  0
  1 58  1  0
  1 59  1  0
  7 61  1  0
 11 62  1  0
 37 89  1  0
 38 90  1  0
 45 91  1  6
 48 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  1
 50 96  1  0
 51 97  1  6
 55104  1  1
 56105  1  0
 53 98  1  0
 53 99  1  0
 53100  1  0
 54101  1  0
 54102  1  0
 54103  1  0
 26 79  1  1
 28 80  1  0
 28 81  1  0
 28 82  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
M  END


  Mrv1652309072219512D          

 56 62  0  0  1  0            999 V2000
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    5.5580    2.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    2.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.5586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3554   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7717   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100   -2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088   -1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -2.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    1.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1946    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235    2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.6516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7632    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.3742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8590   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2147   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.0075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2781    1.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.6157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7060    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
 45 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0253858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(C)OC(O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)C3=CC4=C(C(O)=C23)C(=O)C2=C(O)C=C3C(O[C@H]5O[C@]3(C)[C@H](O)[C@H]([C@@H]5O)N(C)C)=C2C4=O)C(OC)C1(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19-,24-,25-,29-,31+,32?,33?,35-,36?,37-,38-,39?/m0/s1

> <INCHI_KEY>
KGTDRFCXGRULNK-QNQBSKBHSA-N

> <FORMULA>
C39H49NO16

> <MOLECULAR_WEIGHT>
787.812

> <EXACT_MASS>
787.305134502

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.21408444858244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,10S,12S,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy]-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

> <JCHEM_LOGP>
2.2184671164048035

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.537477656553207

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.619580605969371

> <JCHEM_PKA_STRONGEST_BASIC>
6.706398916349201

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999997

> <JCHEM_REFRACTIVITY>
193.7436

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,10S,12S,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy]-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.912   6.180   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.375   4.712   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.878   4.378   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.919   5.513   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.341   2.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.301   1.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.797   2.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.757   0.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.220  -0.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.723  -0.830   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.186  -2.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.764   0.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.267  -0.028   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.730  -1.497   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.234  -1.830   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.274  -0.695   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.778  -1.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.818   0.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.240  -2.497   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.744  -2.831   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.207  -4.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.200  -3.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.499  -4.460   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.610  -5.055   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.548  -6.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.697  -3.299   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.656  -4.435   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.153  -4.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.308   1.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.845   2.576   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.297   3.090   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.231   4.067   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.179  -1.632   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.642  -3.101   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.676  -1.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.635  -2.434   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.098  -3.902   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.132  -2.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.669  -0.631   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.709   0.504   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.213   0.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.253   1.306   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.790   2.774   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.642   2.042   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.507   3.083   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.291   1.020   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.130  -0.698   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.603  -2.146   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.995   0.342   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.401  -0.309   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.928   1.881   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -0.519   2.407   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -1.699   1.418   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.786   3.924   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.969   3.016   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.318   4.412   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   30                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   13   30                                                       
CONECT   30   29    5   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    9   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   35   42                                                  
CONECT   42   41    8   43                                                  
CONECT   43   42                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   55                                                  
CONECT   46   45   47                                                       
CONECT   47   46   39   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   51   45   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₉NO₁₆

Average Mass

787.8120 Da

Monoisotopic Mass

787.30513 Da

IUPAC Name

methyl (1S,10S,12S,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy]-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)C3=CC4=C(C(O)=C23)C(=O)C2=C(O)C=C3C(O[C@H]5O[C@]3(C)[C@H](O)[C@H]([C@@H]5O)N(C)C)=C2C4=O)C(OC)C1(C)OC

InChI Identifier

InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19-,24-,25-,29-,31+,32?,33?,35-,36?,37-,38-,39?/m0/s1

InChI Key

KGTDRFCXGRULNK-QNQBSKBHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces galilaeus	LOTUS Database	35616633
Streptomyces nogalater	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Aminoglycoside core
Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
1,4-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
Amino saccharide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Oxane
Monosaccharide
Methyl ester
Vinylogous acid
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
1,2-aminoalcohol
Ketone
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Amine
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.22	ChemAxon
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.74 m³·mol⁻¹	ChemAxon
Polarizability	79.21 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

219736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nogalamycin

METLIN ID

Not Available

PubChem Compound

250876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li M, Zhang Z: The snogI Gene is Necessary for the Proper Functioning of the Nogalamycin Biosynthesis Pathway. Indian J Microbiol. 2021 Dec;61(4):467-474. doi: 10.1007/s12088-021-00941-7. Epub 2021 May 7. [PubMed:34744202 ]
Rattaprasert P, Suntornthiticharoen P, Limudomporn P, Thima K, Chavalitshewinkoon-Petmitr P: Inhibitory effects of anthracyclines on partially purified 5'-3' DNA helicase of Plasmodium falciparum. Malar J. 2022 Jul 11;21(1):216. doi: 10.1186/s12936-022-04238-y. [PubMed:35821133 ]
Li M, Zhang Z: Correction to: The snogI Gene is Necessary for the Proper Functioning of the Nogalamycin Biosynthesis Pathway. Indian J Microbiol. 2021 Dec;61(4):530-531. doi: 10.1007/s12088-021-00950-6. Epub 2021 Jun 20. [PubMed:34747935 ]
Nji Wandi B, Siitonen V, Palmu K, Metsa-Ketela M: The Rieske Oxygenase SnoT Catalyzes 2''-Hydroxylation of l-Rhodosamine in Nogalamycin Biosynthesis. Chembiochem. 2020 Nov 2;21(21):3062-3066. doi: 10.1002/cbic.202000229. Epub 2020 Jul 14. [PubMed:32557994 ]
Islam S, Dasgupta H, Basu M, Roy A, Alam N, Roychoudhury S, Panda CK: Downregulation of beta-catenin in chemo-tolerant TNBC through changes in receptor and antagonist profiles of the WNT pathway: Clinical and prognostic implications. Cell Oncol (Dordr). 2020 Aug;43(4):725-741. doi: 10.1007/s13402-020-00525-5. Epub 2020 May 19. [PubMed:32430683 ]
LOTUS database [Link]

Showing NP-Card for nogalamycin (NP0253858)

MOL for NP0253858 (nogalamycin)

3D MOL for NP0253858 (nogalamycin)

3D SDF for NP0253858 (nogalamycin)

3D-SDF for NP0253858 (nogalamycin)

PDB for NP0253858 (nogalamycin)

3D PDB for NP0253858 (nogalamycin)

SMILES for NP0253858 (nogalamycin)

INCHI for NP0253858 (nogalamycin)

Structure for NP0253858 (nogalamycin)

3D Structure for NP0253858 (nogalamycin)